logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC06913943

 MMsINC code: MMs01060289
Type: Neutral
Formula: C18H15NO4S2
SMILES:   s1cc(-c2ccccc2)c(S(=O)(=O)Nc2ccccc2)c1C(OC)=O
InChI:   InChI=1/C18H15NO4S2/c1-23-18(20)16-17(15(12-24-16)13-8-4-2-5-9-13)25(21,22)19-14-10-6-3-7-11-14/h2-12,19H,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=87.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -5.6615  SlogP: 4.0025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214026  Sterimol/B1: 3.99073  Sterimol/B2: 4.16383  Sterimol/B3: 4.3857
  Sterimol/B4: 6.8805  Sterimol/L: 14.7417 
 
 Surface and Volume Properties
  Accessible surface: 558.271  Positive charged surface: 310.032  Negative charged surface: 248.239  Volume: 322.375
  Hydrophobic surface: 480.46  Hydrophilic surface: 77.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.